To run Orca, you should register at https://orcaforum.cec.mpg.de/. For now we are allowed to have Orca installed centrally in the SCC. This may change in the future!
Load the following modules:
module load openmpi module load orca
For a serial job, create a jobscript like:
#!/bin/bash
#SBATCH -p medium
#SBATCH -n 1
#SBATCH -t 1-00:00:00
INPUTFILE=test.inp
$ORCA_PATH/orca ${INPUTFILE}
This tells the batch system to submit the job to queue medium and require 1 processor for 24 hours.
For parallel jobs, this needs a little trick, since orca can't run on shared filesystems like NFS, CVFS or FHGFS. We need to use /local as a local filesystem for the run:
#!/bin/bash
#SBATCH -p medium
#SBATCH -J ORCA
#SBATCH -n 20
#SBATCH -N 1
#SBATCH -t 1-00:00:00
#SBATCH --ntasks-per-node=20
#SBATCH --signal=B:12@600
#SBATCH -C local
INPUTFILE=test.inp
work=$PWD
trap 'srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/* ${work}/; exit 12' 12
cp -af ${INPUTFILE} ${work}/*.gbw ${work}/*.pot ${TMP_LOCAL}/
cd $TMP_LOCAL
$ORCA_PATH/orca ${INPUTFILE} &
wait
srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/* ${work}/ >/dev/null 2>&1
This tells the batch system to submit the job to partition medium and require 20 processors on one node for 24 hours. Please make sure that your input file in this case (-n 20) contains the line '%pal nprocs 20 end' (without quotes)! '%pal nprocs 20 end' must equal the number of processes you reserve with the '-n' option.
Save the script as myjob.job, for example, and submit with
sbatch myjob.job